USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -140:sc= 1.23 (180deg=0.231) USER MOD Single : A 4 SER OG : rot 25:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.014 15.645 8.105 1.00 0.00 N ATOM 2 CA GLY A 1 15.685 14.650 7.052 1.00 0.00 C ATOM 3 C GLY A 1 16.736 14.544 5.939 1.00 0.00 C ATOM 4 O GLY A 1 16.638 15.236 4.924 1.00 0.00 O ATOM 0 H1 GLY A 1 15.755 15.263 9.037 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.034 15.847 8.085 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.484 16.523 7.931 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.564 13.672 7.517 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.725 14.912 6.607 1.00 0.00 H new ATOM 9 N CYS A 2 17.729 13.671 6.132 1.00 0.00 N ATOM 10 CA CYS A 2 18.808 13.433 5.140 1.00 0.00 C ATOM 11 C CYS A 2 18.822 11.946 4.686 1.00 0.00 C ATOM 12 O CYS A 2 19.473 11.084 5.290 1.00 0.00 O ATOM 13 CB CYS A 2 20.125 13.921 5.764 1.00 0.00 C ATOM 14 SG CYS A 2 20.038 15.696 6.025 1.00 0.00 S ATOM 0 H CYS A 2 17.817 13.105 6.976 1.00 0.00 H new ATOM 0 HA CYS A 2 18.644 13.995 4.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.303 13.411 6.711 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.962 13.679 5.109 1.00 0.00 H new ATOM 19 N CYS A 3 18.067 11.642 3.619 1.00 0.00 N ATOM 20 CA CYS A 3 17.799 10.250 3.178 1.00 0.00 C ATOM 21 C CYS A 3 17.735 10.120 1.617 1.00 0.00 C ATOM 22 O CYS A 3 18.735 10.429 0.957 1.00 0.00 O ATOM 23 CB CYS A 3 16.661 9.669 4.068 1.00 0.00 C ATOM 24 SG CYS A 3 15.279 10.769 4.505 1.00 0.00 S ATOM 0 H CYS A 3 17.622 12.348 3.033 1.00 0.00 H new ATOM 0 HA CYS A 3 18.633 9.571 3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.248 8.799 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.110 9.311 4.995 1.00 0.00 H new ATOM 29 N SER A 4 16.638 9.635 1.003 1.00 0.00 N ATOM 30 CA SER A 4 16.587 9.351 -0.462 1.00 0.00 C ATOM 31 C SER A 4 16.501 10.628 -1.377 1.00 0.00 C ATOM 32 O SER A 4 15.417 11.124 -1.685 1.00 0.00 O ATOM 33 CB SER A 4 15.495 8.280 -0.721 1.00 0.00 C ATOM 34 OG SER A 4 14.161 8.787 -0.614 1.00 0.00 O ATOM 0 H SER A 4 15.768 9.428 1.493 1.00 0.00 H new ATOM 0 HA SER A 4 17.547 8.938 -0.770 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.637 7.861 -1.717 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.623 7.463 -0.011 1.00 0.00 H new ATOM 0 HG SER A 4 14.162 9.751 -0.789 1.00 0.00 H new ATOM 40 N ASP A 5 17.671 11.121 -1.814 1.00 0.00 N ATOM 41 CA ASP A 5 17.917 12.505 -2.338 1.00 0.00 C ATOM 42 C ASP A 5 16.807 13.357 -3.065 1.00 0.00 C ATOM 43 O ASP A 5 16.528 14.478 -2.633 1.00 0.00 O ATOM 44 CB ASP A 5 19.240 12.388 -3.145 1.00 0.00 C ATOM 45 CG ASP A 5 20.034 13.680 -3.275 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.692 14.171 -2.365 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.955 14.210 -4.517 1.00 0.00 O ATOM 0 H ASP A 5 18.518 10.553 -1.818 1.00 0.00 H new ATOM 0 HA ASP A 5 17.940 13.145 -1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.872 11.638 -2.670 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.006 12.021 -4.145 1.00 0.00 H new ATOM 53 N ALA A 6 16.178 12.871 -4.149 1.00 0.00 N ATOM 54 CA ALA A 6 15.017 13.562 -4.790 1.00 0.00 C ATOM 55 C ALA A 6 13.693 13.673 -3.946 1.00 0.00 C ATOM 56 O ALA A 6 13.015 14.701 -3.978 1.00 0.00 O ATOM 57 CB ALA A 6 14.790 12.854 -6.139 1.00 0.00 C ATOM 0 H ALA A 6 16.446 12.001 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 6 15.279 14.614 -4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.950 13.317 -6.656 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.687 12.943 -6.752 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.572 11.800 -5.965 1.00 0.00 H new ATOM 63 N ARG A 7 13.337 12.627 -3.188 1.00 0.00 N ATOM 64 CA ARG A 7 12.216 12.657 -2.202 1.00 0.00 C ATOM 65 C ARG A 7 12.569 13.328 -0.824 1.00 0.00 C ATOM 66 O ARG A 7 11.810 14.164 -0.327 1.00 0.00 O ATOM 67 CB ARG A 7 11.693 11.196 -2.031 1.00 0.00 C ATOM 68 CG ARG A 7 11.142 10.471 -3.289 1.00 0.00 C ATOM 69 CD ARG A 7 9.911 11.159 -3.902 1.00 0.00 C ATOM 70 NE ARG A 7 9.496 10.507 -5.172 1.00 0.00 N ATOM 71 CZ ARG A 7 9.956 10.811 -6.386 1.00 0.00 C ATOM 72 NH1 ARG A 7 10.878 11.694 -6.624 1.00 0.00 N ATOM 73 NH2 ARG A 7 9.459 10.176 -7.386 1.00 0.00 N ATOM 0 H ARG A 7 13.813 11.726 -3.232 1.00 0.00 H new ATOM 0 HA ARG A 7 11.434 13.304 -2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.507 10.594 -1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.904 11.209 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.929 10.415 -4.041 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.881 9.446 -3.024 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.085 11.130 -3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.135 12.209 -4.088 1.00 0.00 H new ATOM 0 HE ARG A 7 8.800 9.764 -5.109 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.302 12.210 -5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.179 11.872 -7.582 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.740 9.469 -7.235 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.784 10.379 -8.331 1.00 0.00 H new ATOM 86 N CYS A 8 13.706 12.973 -0.214 1.00 0.00 N ATOM 87 CA CYS A 8 14.175 13.490 1.098 1.00 0.00 C ATOM 88 C CYS A 8 15.536 14.252 0.967 1.00 0.00 C ATOM 89 O CYS A 8 16.449 13.822 0.257 1.00 0.00 O ATOM 90 CB CYS A 8 14.252 12.227 1.975 1.00 0.00 C ATOM 91 SG CYS A 8 15.185 12.495 3.487 1.00 0.00 S ATOM 0 H CYS A 8 14.352 12.298 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 8 13.512 14.238 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.243 11.902 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.714 11.421 1.405 1.00 0.00 H new ATOM 96 N ALA A 9 15.669 15.391 1.664 1.00 0.00 N ATOM 97 CA ALA A 9 16.775 16.363 1.442 1.00 0.00 C ATOM 98 C ALA A 9 18.198 15.943 1.975 1.00 0.00 C ATOM 99 O ALA A 9 18.557 14.760 1.955 1.00 0.00 O ATOM 100 CB ALA A 9 16.180 17.683 1.987 1.00 0.00 C ATOM 0 H ALA A 9 15.019 15.673 2.398 1.00 0.00 H new ATOM 0 HA ALA A 9 17.056 16.445 0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.911 18.484 1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.279 17.934 1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.930 17.562 3.041 1.00 0.00 H new ATOM 106 N TRP A 10 19.067 16.906 2.338 1.00 0.00 N ATOM 107 CA TRP A 10 20.537 16.663 2.522 1.00 0.00 C ATOM 108 C TRP A 10 21.325 17.659 3.460 1.00 0.00 C ATOM 109 O TRP A 10 22.534 17.835 3.278 1.00 0.00 O ATOM 110 CB TRP A 10 21.190 16.515 1.107 1.00 0.00 C ATOM 111 CG TRP A 10 21.037 17.693 0.126 1.00 0.00 C ATOM 112 CD1 TRP A 10 21.685 18.939 0.218 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.247 17.771 -1.006 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.345 19.789 -0.850 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.469 19.035 -1.609 1.00 0.00 C ATOM 116 CE3 TRP A 10 19.345 16.847 -1.592 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.831 19.364 -2.825 1.00 0.00 C ATOM 118 CZ3 TRP A 10 18.724 17.193 -2.792 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.968 18.429 -3.401 1.00 0.00 C ATOM 0 H TRP A 10 18.787 17.871 2.514 1.00 0.00 H new ATOM 0 HA TRP A 10 20.620 15.739 3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.255 16.329 1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.770 15.627 0.634 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.363 19.210 1.014 1.00 0.00 H new ATOM 0 HE1 TRP A 10 21.669 20.740 -1.024 1.00 0.00 H new ATOM 0 HE3 TRP A 10 19.143 15.897 -1.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 20.007 20.318 -3.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.044 16.496 -3.259 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.479 18.665 -4.335 1.00 0.00 H new ATOM 130 N ARG A 11 20.704 18.295 4.475 1.00 0.00 N ATOM 131 CA ARG A 11 21.424 19.180 5.445 1.00 0.00 C ATOM 132 C ARG A 11 20.874 18.962 6.895 1.00 0.00 C ATOM 133 O ARG A 11 19.881 19.579 7.298 1.00 0.00 O ATOM 134 CB ARG A 11 21.346 20.672 5.008 1.00 0.00 C ATOM 135 CG ARG A 11 21.965 21.007 3.631 1.00 0.00 C ATOM 136 CD ARG A 11 21.943 22.510 3.340 1.00 0.00 C ATOM 137 NE ARG A 11 22.384 22.801 1.950 1.00 0.00 N ATOM 138 CZ ARG A 11 21.579 22.929 0.897 1.00 0.00 C ATOM 139 NH1 ARG A 11 20.297 22.745 0.922 1.00 0.00 N ATOM 140 NH2 ARG A 11 22.115 23.258 -0.219 1.00 0.00 N ATOM 0 H ARG A 11 19.703 18.219 4.654 1.00 0.00 H new ATOM 0 HA ARG A 11 22.479 18.907 5.448 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.298 20.972 4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.843 21.278 5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.993 20.647 3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.418 20.479 2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.935 22.897 3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 11 22.593 23.028 4.045 1.00 0.00 H new ATOM 0 HE ARG A 11 23.385 22.912 1.790 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.836 22.482 1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.748 22.863 0.070 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.122 23.411 -0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.535 23.367 -1.051 1.00 0.00 H new ATOM 153 N CYS A 12 21.518 18.085 7.683 1.00 0.00 N ATOM 154 CA CYS A 12 21.058 17.716 9.051 1.00 0.00 C ATOM 155 C CYS A 12 22.194 17.901 10.102 1.00 0.00 C ATOM 156 O CYS A 12 23.169 17.151 10.164 1.00 0.00 O ATOM 157 CB CYS A 12 20.562 16.256 9.002 1.00 0.00 C ATOM 158 SG CYS A 12 19.230 16.082 7.808 1.00 0.00 S ATOM 0 H CYS A 12 22.373 17.607 7.398 1.00 0.00 H new ATOM 0 HA CYS A 12 20.247 18.373 9.363 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.386 15.595 8.735 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.215 15.950 9.989 1.00 0.00 H new